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CHEMBRIDGE-ZINC03983741

 MMsINC code: MMs00757982
Type: Neutral
Formula: C16H14ClNO4
SMILES:   Clc1cc(OC(C(=O)Nc2ccccc2C(O)=O)C)ccc1
InChI:   InChI=1/C16H14ClNO4/c1-10(22-12-6-4-5-11(17)9-12)15(19)18-14-8-3-2-7-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.744 g/mol  logS: -4.46259  SlogP: 3.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598482  Sterimol/B1: 2.0203  Sterimol/B2: 4.83342  Sterimol/B3: 4.96497
  Sterimol/B4: 5.43276  Sterimol/L: 16.524 
 
 Surface and Volume Properties
  Accessible surface: 553.812  Positive charged surface: 276.411  Negative charged surface: 277.402  Volume: 284.625
  Hydrophobic surface: 415.589  Hydrophilic surface: 138.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00757983
CHEMBRIDGE-ZINC03983741